(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O6S — CID 155863305

IUPAC(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CO[C@H]2CN(c3ncccn3)[C@@H]3CCCO[C@H]23)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-11-19-12(10-23-11)9-22-14-8-20(16-17-5-3-6-18-16)13-4-2-7-21-15(13)14;2*3-2(4,5)1(6)7/h3,5-6,10,13-15H,2,4,7-9H2,1H3;2*(H,6,7)/t13-,14+,15+;;/m1../s1
InChIKeyHPCZVDAKAPNRLG-YSHMYPCISA-N
MW560.47 g/mol
LogP3.46
Rot. Bonds4

About (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863305) has the molecular formula C20H22F6N4O6S and a molecular weight of 560.47 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863305
Molecular FormulaC20H22F6N4O6S
Molecular Weight560.47 g/mol
Exact Mass560.12
IUPAC Name(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CO[C@H]2CN(c3ncccn3)[C@@H]3CCCO[C@H]23)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-11-19-12(10-23-11)9-22-14-8-20(16-17-5-3-6-18-16)13-4-2-7-21-15(13)14;2*3-2(4,5)1(6)7/h3,5-6,10,13-15H,2,4,7-9H2,1H3;2*(H,6,7)/t13-,14+,15+;;/m1../s1
InChIKeyHPCZVDAKAPNRLG-YSHMYPCISA-N
XLogP3.46
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155863305) is (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CO[C@H]2CN(c3ncccn3)[C@@H]3CCCO[C@H]23)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HPCZVDAKAPNRLG-YSHMYPCISA-N. The full InChI is InChI=1S/C16H20N4O2S.2C2HF3O2/c1-11-19-12(10-23-11)9-22-14-8-20(16-17-5-3-6-18-16)13-4-2-7-21-15(13)14;2*3-2(4,5)1(6)7/h3,5-6,10,13-15H,2,4,7-9H2,1H3;2*(H,6,7)/t13-,14+,15+;;/m1../s1.
What are the key properties of (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).